6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-amine

• ChemBase ID: 231435
• Molecular Formular: C10H8N4S
• Molecular Mass: 216.26232
• Monoisotopic Mass: 216.04696728
• SMILES: c12n(nc(s1)N)cc(n2)c1ccccc1
• Canonical SMILES: Nc1sc2n(n1)cc(n2)c1ccccc1
• InChI: InChI=1S/C10H8N4S/c11-9-13-14-6-8(12-10(14)15-9)7-4-2-1-3-5-7/h1-6H,(H2,11,13)
• InChIKey: URINLJMMDZLYSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-amine
• IUPAC Traditional name: 6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-amine
• Synonyms: 6-Phenyl-imidazo[2,1-b][1,3,4]thiadiazol-2-ylamine

Database IDs

• CAS Number: 10136-64-8
• MDL Number: MFCD03969504
• PubChem SID: 164287345
• PubChem CID: 641875

CALCULATED PROPERTIES

• Acid pKa: 14.734707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.89463
• LogD (pH = 7.4): 2.8976612
• Log P: 2.8977
• Molar Refractivity: 80.547 cm^3
• Polarizability: 23.16985 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 2.304

Product Information

• Purity: 95%